4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 104964092

IUPAC4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC2CCCc3occc32)CC1
InChIInChI=1S/C16H23NO3/c18-16(19)12-6-4-11(5-7-12)10-17-14-2-1-3-15-13(14)8-9-20-15/h8-9,11-12,14,17H,1-7,10H2,(H,18,19)
InChIKeyQKLUTEQVKKOXQO-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.14
Rot. Bonds4

About 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid

4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964092) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104964092
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC2CCCc3occc32)CC1
InChIInChI=1S/C16H23NO3/c18-16(19)12-6-4-11(5-7-12)10-17-14-2-1-3-15-13(14)8-9-20-15/h8-9,11-12,14,17H,1-7,10H2,(H,18,19)
InChIKeyQKLUTEQVKKOXQO-UHFFFAOYSA-N
XLogP3.14
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672796
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
N,2,2-trimethyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanamide
CID 103096687
N-propyl-2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)acetamide
CID 115466077
1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 97244213
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
N-(2-methoxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104759614
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439
2-(prop-2-ynylamino)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)acetamide
CID 79287688
N-(2,2,3,3-tetrafluoropropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 106290111
1-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cycloheptan-1-ol
CID 115466533

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 104964092) is 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNC2CCCc3occc32)CC1.
What is the InChIKey of 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QKLUTEQVKKOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)12-6-4-11(5-7-12)10-17-14-2-1-3-15-13(14)8-9-20-15/h8-9,11-12,14,17H,1-7,10H2,(H,18,19).
What are the key properties of 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).